GENERAL INFO

Title: 000263445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O5S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1161.24337516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7014 -2.7601 -0.3166 4.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8299 -106.4841 -106.2693 -8.5015 -8.9689 -0.2514

JOB |

Energies

Energy Value Units
SCF Done: -1161.24344104 Eh
Zero-point correction 0.207629 Eh
Thermal correction to Energy 0.223503 Eh
Thermal correction to Enthalpy 0.224447 Eh
Thermal correction to Gibbs Free Energy 0.162903 Eh
Sum of electronic and zero-point Energies -1161.035812 Eh
Sum of electronic and thermal Energies -1161.019938 Eh
Sum of electronic and thermal Enthalpies -1161.018994 Eh
Sum of electronic and thermal Free Energies -1161.080538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4986 -2.4763 -1.7467 4.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8817 -104.6845 -107.9018 -5.6870 -9.5519 1.2467

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